4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile

C19H14N2O4S — CID 11610295

IUPAC4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc2c(c1)OC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C19H14N2O4S/c1-10-6-11(8-20)2-5-15(10)25-12-3-4-13-14(9-24-16(13)7-12)17-18(22)21-19(23)26-17/h2-7,14,17H,9H2,1H3,(H,21,22,23)/t14-,17?/m1/s1
InChIKeyDRINATFAHSHHPD-XPCCGILXSA-N
MW366.40 g/mol
LogP3.49
Rot. Bonds3

About 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile

4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile (PubChem CID 11610295) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile
PubChem CID11610295
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc2c(c1)OC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C19H14N2O4S/c1-10-6-11(8-20)2-5-15(10)25-12-3-4-13-14(9-24-16(13)7-12)17-18(22)21-19(23)26-17/h2-7,14,17H,9H2,1H3,(H,21,22,23)/t14-,17?/m1/s1
InChIKeyDRINATFAHSHHPD-XPCCGILXSA-N
XLogP3.49
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile
CID 11545378
4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile
CID 11604078
5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione
CID 160816561
4-[[(9R)-9-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-oxatricyclo[8.1.1.03,8]dodeca-3(8),4,6-trien-5-yl]oxy]naphthalene-1-carbonitrile
CID 46852718
trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid
CID 71157653
4-[4-[[(5R)-2,4-dioxo-1,3-oxazolidin-5-yl]methyl]-3-ethylphenoxy]-3-methylbenzonitrile
CID 70976414
5-[(7R)-3-(4-fluoro-2-methylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-1,3-thiazolidine-2,4-dione
CID 11552203
5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11718420
5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 11596862
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile?
The IUPAC name of 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile (CID 11610295) is 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Oc1ccc2c(c1)OC[C@H]2C1SC(=O)NC1=O.
What is the InChIKey of 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile?
The InChIKey is DRINATFAHSHHPD-XPCCGILXSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-10-6-11(8-20)2-5-15(10)25-12-3-4-13-14(9-24-16(13)7-12)17-18(22)21-19(23)26-17/h2-7,14,17H,9H2,1H3,(H,21,22,23)/t14-,17?/m1/s1.
What are the key properties of 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile?
4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile has a molecular weight of 366.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile is sourced from PubChem (CID 11610295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).